53301546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 4 5 7 17 11 19 14 63 23 29 9 10 13 15 18 12 21 36 11 37 38 23 39 20 40 41 14 42 43 16 44 16 45 46 47 48 19 24 22 25 22 26 49 50 51 52 53 54 55 56 25 57 58 27 59 60 28 61 62 64 65 66 30 67 68 31 32 33 69 34 70 35 71 35 72 73 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 7 21 12 36 2 1 11 2 10 23 39 1 1 14 3 16 13 44 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 7.8119 7.8119 13.8341 7.5894 8.4354 6.5788 6.837 11.2578 6.2135 6.4031 6.837 5.2246 12.1729 12.8392 11.3585 12.3359 8.5937 10.3937 8.5937 4.6011 6.5788 9.4877 6.2135 9.4877 10.3937 3.6123 2.9888 2 5.9553 6.3207 5.6972 7.3095 6.0625 7.6748 7.0514 6.8266 5.9183 5.9183 7.0417 5.4221 4.6801 11.865 12.6759 13.0636 11.2913 10.7385 12.9013 12.142 4.4037 5.1456 6.0017 6.8053 7.156 9.4805 5.6844 5.8032 9.4805 10.9295 3.8098 3.0678 2.7914 3.5333 14.1966 2.0924 1.3869 1.9076 5.4263 5.5451 5.0841 7.6961 5.676 8.2879 7.2779 -2.7434 -0.4964 -0.3539 -3.7183 -3.5252 0.9938 -2.5208 -0.5957 -3.3027 -1.6199 -0.7189 -3.1536 -0.9989 -0.2532 0.3992 0.6109 -2.1199 -1.0991 -1.1199 -3.9355 -4.2336 -0.5852 0.0629 -2.6545 -2.1407 -3.7864 -4.5682 -4.4192 1.7756 2.7065 3.4883 2.8556 4.4192 3.7864 4.5682 -3.3951 -1.2333 -2.0064 -0.1337 -2.5659 -2.8571 -1.5371 -1.3614 -0.8312 1.0155 0.3968 0.8652 1.1998 -4.5232 -4.232 -4.4601 -4.8107 -4.007 0.0347 0.3862 -0.4019 -3.2745 -2.4528 -3.1987 -3.4899 -5.156 -4.8648 0.1491 -3.8061 -4.3268 -5.0323 2.0989 1.3108 3.3959 2.3708 4.904 3.8788 5.1454 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 9 11 14 17 17 18 18 19 24 30 30 31 32 33 34 21 23 3 19 24 22 25 22 25 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000160000000306000000580000000014000001E04004800000C3CE1D80632C783000602800224424070C2081021220008881A0E6C880F3622C4B19B877828E6C019DAE80790D0230E00040002000020000008000400004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-1-[(4S)-4-(benzyloxymethyl)-2-[(1S)-1-methylhexyl]-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]-3-pyrrolidinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-1-[(4<I>S</I>)-2-[(2<I>S</I>)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1&lambda;<SUP>6</SUP>,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-bis(oxidanylidene)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-1-[(4S)-4-(benzoxymethyl)-1,1-diketo-2-[(1S)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H38N2O5S/c1-3-4-6-9-21(2)29-18-25(20-33-19-22-10-7-5-8-11-22)34-26-16-23(28-15-14-24(30)17-28)12-13-27(26)35(29,31)32/h5,7-8,10-13,16,21,24-25,30H,3-4,6,9,14-15,17-20H2,1-2H3/t21-,24-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWQCWWBNCKQWMW-TUSQITKMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.25014349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H38N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)N1CC(OC2=C(S1(=O)=O)C=CC(=C2)N3CCC(C3)O)COCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC[C@H](C)N1C[C@H](OC2=C(S1(=O)=O)C=CC(=C2)N3CC[C@@H](C3)O)COCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.25014349 35 3 3 0 0 0 0 0 1 -1